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PUBCHEM-ZINC03742150

 MMsINC code: MMs03067144
Type: Neutral
Formula: C9H6N2O4
SMILES:   OC(=O)C=1c2nc(cn2C=CC=1)C(O)=O
InChI:   InChI=1/C9H6N2O4/c12-8(13)5-2-1-3-11-4-6(9(14)15)10-7(5)11/h1-4H,(H,12,13)(H,14,15)

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Potential Energy
Epot(MMFF94)=37.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.157 g/mol  logS: -0.74347  SlogP: 0.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.6631e-07  Sterimol/B1: 2.09707  Sterimol/B2: 2.09839  Sterimol/B3: 3.00334
  Sterimol/B4: 6.84289  Sterimol/L: 11.256 
 
 Surface and Volume Properties
  Accessible surface: 377.654  Positive charged surface: 201.718  Negative charged surface: 175.935  Volume: 169.875
  Hydrophobic surface: 153.735  Hydrophilic surface: 223.919
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03067145
PUBCHEM-ZINC03742150